[Pw_forum] Fwd: Fwd: shape of real space wave functions in wfc2kr

[Jacopo Simoni]

Ok thanks a lot for the help.

Jacopo Simoni
Los Alamos National Laboratory, Theoretical division.

On 29 September 2017 at 01:18, Lorenzo Paulatto <paulatz at gmail.com> wrote:

>
>
> On 28 September 2017 at 19:54, Jacopo Simoni <simonij at tcd.ie> wrote:
>
>
>>
>> r_ijk(:) = (i-1)/dffts%nr1x * a_1(:) + (j-1)/dffts%nr2x * a_2(:) +
>> (k-1)/dffts%nr3x * a_3(:) ?
>> with a_1, a_2, a_3 lattice parameters (I have a simple cubic cell), this
>> is what I have found looking around in the documentation. In particular
>> this is what it is written in the developer manual. The issue is that in
>> the wfck2r program the real space grid does not appear explicitly so I am
>> wondering if the previous expression for the wave function index is still
>> usable.
>>
>>
>
> Almost, you have this kind of code in add_efield, for the hard grid but
> applies jus tthe same to the smooth grid. Be careful that nr1x, nr2x and
> nr3x are the dimensions of the FFT which can be (but almost never are)
> bigger than the physical dimension of the cell, which are actually nr1, nr2
> and nr3. So you should use the latter, and eventually throw away the points
> which fall outside the physical range.
>
> Also, be careful when doit it in parallel, each CPU has a share of the
> planes of charge along Z, hence he box dimension along that direction is
> nr3, but the actual number of points on a CPU is dfftp%my_nr3p and the
> index of the first plane is dfftp%my_i0r3p.
>
> hth
>
>
>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Lorenzo Paulatto - Paris
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170929/442642df/attachment.html>